分子坐标操作, 产生分子图,产生描述符,制作动力学的top文件
分子坐标操作, 产生分子图,产生描述符,制作动力学的top文件
vcube - batch render cubes using vmd; MCubeGen - batch generate cubes using Multiwfn; MFigComp - compose multiple figs into one; tmwfn - read infor from multiple Gaussian logs and output table
Monitor Gaussian TS state search progress, and other calculation task (opt, relax scan, IRC...) Run in bash
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